GENERAL INFO

Title: 000262165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168653
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O2S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1674.12110177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5983 -3.0682 -1.7234 9.2905

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7776 -145.7766 -141.6351 16.3654 -8.5018 0.8138

JOB |

Energies

Energy Value Units
SCF Done: -1674.12106108 Eh
Zero-point correction 0.289902 Eh
Thermal correction to Energy 0.310863 Eh
Thermal correction to Enthalpy 0.311807 Eh
Thermal correction to Gibbs Free Energy 0.236066 Eh
Sum of electronic and zero-point Energies -1673.831159 Eh
Sum of electronic and thermal Energies -1673.810198 Eh
Sum of electronic and thermal Enthalpies -1673.809254 Eh
Sum of electronic and thermal Free Energies -1673.884995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0905 -1.8236 -0.5997 9.2910

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1240 -131.5701 -144.0133 6.7242 6.3496 0.5475

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